11-[bis(diphenylphosphanyl)amino]undecane-1-thiol

C35H43NP2S — CID 101469609

IUPAC11-[bis(diphenylphosphanyl)amino]undecane-1-thiol
SMILESSCCCCCCCCCCCN(P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H43NP2S/c39-31-21-7-5-3-1-2-4-6-20-30-36(37(32-22-12-8-13-23-32)33-24-14-9-15-25-33)38(34-26-16-10-17-27-34)35-28-18-11-19-29-35/h8-19,22-29,39H,1-7,20-21,30-31H2
InChIKeyQTMVHBZCXDBCBF-UHFFFAOYSA-N
MW571.75 g/mol
LogP8.82
Rot. Bonds17

About 11-[bis(diphenylphosphanyl)amino]undecane-1-thiol

11-[bis(diphenylphosphanyl)amino]undecane-1-thiol (PubChem CID 101469609) has the molecular formula C35H43NP2S and a molecular weight of 571.75 g/mol. Its IUPAC name is 11-[bis(diphenylphosphanyl)amino]undecane-1-thiol.

Molecular Properties

Compound Name11-[bis(diphenylphosphanyl)amino]undecane-1-thiol
PubChem CID101469609
Molecular FormulaC35H43NP2S
Molecular Weight571.75 g/mol
Exact Mass571.26
IUPAC Name11-[bis(diphenylphosphanyl)amino]undecane-1-thiol
SMILESSCCCCCCCCCCCN(P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H43NP2S/c39-31-21-7-5-3-1-2-4-6-20-30-36(37(32-22-12-8-13-23-32)33-24-14-9-15-25-33)38(34-26-16-10-17-27-34)35-28-18-11-19-29-35/h8-19,22-29,39H,1-7,20-21,30-31H2
InChIKeyQTMVHBZCXDBCBF-UHFFFAOYSA-N
XLogP8.82
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.75
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-[bis(diphenylphosphanyl)amino]undecane-1-thiol?
The IUPAC name of 11-[bis(diphenylphosphanyl)amino]undecane-1-thiol (CID 101469609) is 11-[bis(diphenylphosphanyl)amino]undecane-1-thiol.
What is the SMILES notation for 11-[bis(diphenylphosphanyl)amino]undecane-1-thiol?
The canonical SMILES for 11-[bis(diphenylphosphanyl)amino]undecane-1-thiol is SCCCCCCCCCCCN(P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.
What is the InChIKey of 11-[bis(diphenylphosphanyl)amino]undecane-1-thiol?
The InChIKey is QTMVHBZCXDBCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43NP2S/c39-31-21-7-5-3-1-2-4-6-20-30-36(37(32-22-12-8-13-23-32)33-24-14-9-15-25-33)38(34-26-16-10-17-27-34)35-28-18-11-19-29-35/h8-19,22-29,39H,1-7,20-21,30-31H2.
What are the key properties of 11-[bis(diphenylphosphanyl)amino]undecane-1-thiol?
11-[bis(diphenylphosphanyl)amino]undecane-1-thiol has a molecular weight of 571.75 g/mol, XLogP of 8.82, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[bis(diphenylphosphanyl)amino]undecane-1-thiol is sourced from PubChem (CID 101469609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).